4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol

C27H29FN4O3S — CID 24936624

IUPAC4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol
SMILESCN(CC(O)COc1ccc(O)cc1)C1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C27H29FN4O3S/c1-31(14-22(34)15-35-23-8-6-21(33)7-9-23)20-10-12-32(13-11-20)26-25-24(16-36-27(25)30-17-29-26)18-2-4-19(28)5-3-18/h2-9,16-17,20,22,33-34H,10-15H2,1H3
InChIKeyACSXYGCJGHWVJT-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.54
Rot. Bonds8

About 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol

4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol (PubChem CID 24936624) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol
PubChem CID24936624
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol
SMILESCN(CC(O)COc1ccc(O)cc1)C1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C27H29FN4O3S/c1-31(14-22(34)15-35-23-8-6-21(33)7-9-23)20-10-12-32(13-11-20)26-25-24(16-36-27(25)30-17-29-26)18-2-4-19(28)5-3-18/h2-9,16-17,20,22,33-34H,10-15H2,1H3
InChIKeyACSXYGCJGHWVJT-UHFFFAOYSA-N
XLogP4.54
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol (CID 24936624) is 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol is CN(CC(O)COc1ccc(O)cc1)C1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol?
The InChIKey is ACSXYGCJGHWVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-31(14-22(34)15-35-23-8-6-21(33)7-9-23)20-10-12-32(13-11-20)26-25-24(16-36-27(25)30-17-29-26)18-2-4-19(28)5-3-18/h2-9,16-17,20,22,33-34H,10-15H2,1H3.
What are the key properties of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol?
4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol has a molecular weight of 508.62 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 24936624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).